element(s): ['Pb'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.975'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pb'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.975, 0, 0], [0, 3.975, 0], [0, 0, 3.975]] ========================================= Step Time Energy fmax BFGS: 0 18:07:42 -4.008590 0.3010 BFGS: 1 18:07:42 -4.012182 0.2557 BFGS: 2 18:07:42 -4.020822 0.0258 BFGS: 3 18:07:42 -4.020902 0.0019 BFGS: 4 18:07:42 -4.020902 0.0000 BFGS: 5 18:07:42 -4.020902 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1107913064276174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pb', 'Pb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.922346929690029, 1.1522062273518454e-32, 7.771667604172793e-33], [3.093149118884068e-33, 3.922346929690029, -1.92959998547861e-18], [7.05841795719491e-33, -1.9295999854786166e-18, 3.922346929690029]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.11079131e-10 -2.11079131e-10 -2.11079131e-10 7.02687542e-27 2.00294240e-34 -5.58984070e-51] energy per atom = -2.010451095468877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0